
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node040.cluster
Date:   Wed Mar 22 23:47:37 2023
Arch:   x86_64
Pid:    75793
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.30 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  432 bands from LCAO basis set

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Au             Pd          
                APd            APd                
          Pd             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                AAu    Pd       Pd                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:51:40  -179.286984
iter:   2 23:52:59  -166.427901  -1.29  -1.20
iter:   3 23:54:17  -163.087635  -1.52  -1.27
iter:   4 23:55:35  -199.104201  -0.84  -1.30
iter:   5 23:56:46  -156.279079  -0.81  -1.25
iter:   6 23:58:00  -144.737040  -1.74  -1.68
iter:   7 23:59:13  -140.795655  -1.93  -1.78
iter:   8 00:00:27  -140.728475  -2.28  -1.83
iter:   9 00:01:41  -138.886588  -2.05  -1.91
iter:  10 00:02:55  -138.333650  -2.67  -2.05
iter:  11 00:04:08  -138.285619  -3.08  -2.13
iter:  12 00:05:22  -138.029321c -3.16  -2.17
iter:  13 00:06:35  -137.982447c -3.08  -2.28
iter:  14 00:07:50  -137.923702c -3.22  -2.45
iter:  15 00:09:04  -137.852198c -3.59  -2.55
iter:  16 00:10:17  -137.829160c -3.65  -2.74
iter:  17 00:11:31  -137.832232c -3.96  -2.89
iter:  18 00:12:45  -137.826007c -4.59  -2.94
iter:  19 00:13:59  -137.815797c -4.61  -2.96
iter:  20 00:15:12  -137.814898c -5.03  -3.15
iter:  21 00:16:26  -137.815210c -5.33  -3.17
iter:  22 00:17:40  -137.814665c -4.90  -3.20
iter:  23 00:18:54  -137.814572c -5.40  -3.27
iter:  24 00:20:08  -137.815923c -5.48  -3.37
iter:  25 00:21:22  -137.819491c -5.30  -3.36
iter:  26 00:22:36  -137.814484c -5.40  -3.32
iter:  27 00:23:51  -137.814343c -5.69  -3.76
iter:  28 00:25:05  -137.814254c -6.67  -4.02c
iter:  29 00:26:13  -137.814207c -6.54  -4.08c
iter:  30 00:27:09  -137.814163c -6.96  -4.20c
iter:  31 00:28:05  -137.814303c -6.73  -4.25c
iter:  32 00:29:02  -137.814152c -7.35  -4.21c
iter:  33 00:30:05  -137.814184c -7.18  -4.35c
iter:  34 00:31:25  -137.814184c -7.34  -4.54c
iter:  35 00:32:43  -137.814168c -7.98c -4.66c

Converged after 35 iterations.

Dipole moment: (-158.474607, -1.395987, -0.083313) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -237.929250
Potential:      +37.523355
External:        +0.000000
XC:             +67.076650
Entropy (-ST):   -2.590746
Local:           -3.189551
--------------------------
Free energy:   -139.109541
Extrapolated:  -137.814168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42463    1.50056
  0   355     -0.41214    1.45233
  0   356     -0.40067    1.40556
  0   357     -0.35866    1.21671

  1   354     -0.38725    1.34801
  1   355     -0.36091    1.22741
  1   356     -0.33431    1.09817
  1   357     -0.31836    1.01870


Fermi level: -0.31462

No gap

Forces in eV/Ang:
  0 Pd    0.06317   -0.20826    0.31439
  1 Au    0.06290   -0.00040   -0.02680
  2 Au    0.01383    0.10610   -0.41052
  3 Pd   -0.10282   -0.08577    0.05223
  4 Pd    0.09492    0.22565   -0.15504
  5 Au    0.06328   -0.07785   -0.74853
  6 Pd    0.02680    0.16714   -0.05167
  7 Pd    0.00167   -0.12756   -0.02241
  8 Pd   -0.21923    0.06867    0.09144
  9 Pd   -0.09088    0.04071   -0.15196
 10 Pd    0.12104    0.14962    0.07823
 11 Au    0.07309    0.04160    0.25358
 12 Au    0.08461    0.12224   -0.29217
 13 Pd   -0.00971   -0.26466   -0.18735
 14 Pd   -0.07697    0.01009    0.11894
 15 Au   -0.04349    0.05870    0.00590
 16 Pd    0.04757   -0.02983    0.08660
 17 Pd   -0.00729    0.09042    0.02590
 18 Au    0.00378   -0.14921    0.76760
 19 Pd    0.26550    0.03582    0.29852
 20 Pd   -0.05308    0.13353   -0.11489
 21 Pd   -0.07859    0.06952   -0.05680
 22 Au    0.04840    0.10499    0.06328
 23 Pd   -0.08803    0.08954   -0.22841
 24 Pd   -0.00886    0.04432    0.38549
 25 Pd    0.03951    0.02674    0.44012
 26 Pd    0.02405   -0.13643    0.17155
 27 Pd    0.06392    0.16181    0.14127
 28 Pd   -0.13469   -0.10913   -0.51433
 29 Pd   -0.09712    0.00677   -0.34008
 30 Pd    0.11830   -0.16000   -0.13364
 31 Pd   -0.08213    0.05697   -0.08558
 32 Pd   -0.12473   -0.04704   -0.01428
 33 Pd    0.18081    0.13973    0.06773
 34 Au   -0.15399   -0.18757    0.03254
 35 Pd   -0.14692    0.03358   -0.00658
 36 Pd    0.16345   -0.02708   -0.02356
 37 Pd    0.00589    0.01874   -0.08685
 38 Pd    0.03476    0.15735   -0.04866
 39 Pd   -0.03433   -0.12273   -0.00427
 40 Pd    0.00523   -0.10021   -0.07518
 41 Pd    0.07453   -0.03965    0.05999
 42 Pd    0.09673   -0.08092    0.22113
 43 Pd    0.10281   -0.22503    0.16425
 44 Pd   -0.09029    0.07557   -0.06192
 45 Pd   -0.14985    0.03958   -0.13429
 46 Au   -0.08940   -0.08440    0.07552
 47 Au    0.00870   -0.01586    0.08944

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Au                 
                          Au             Pd        
                    Pd             Pd              
              Pd    Pd      PPd    Pd              
              Au      Pd      Pd                   
        Pd             PAu            Pd           
                 Pd             Pd                 
           Pd            PPd             Pd        
                    Pd     Au      Pd              
              Pd    PPd     PPd    Pd              
              Au      Pd      Pd                   
        Pd             Pd             Pd           
                 Au     Pd      Pd                 
           Pd                                      
                           Au                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.287203   -0.020826   10.031439    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.082362    2.198605    9.997320    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.589489    4.041459   10.778335    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782639    1.823627   10.824609    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290378    3.686973   11.623269    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.492028    1.457978   11.563920    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.976345    3.314681   12.452993    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178646    1.086567   12.455919    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.668590    2.938394   13.286691    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886240    0.736953   13.262351    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395396    2.580048   14.104757    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595415    0.370600   14.122292    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.084533    2.210869   14.887103    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279915   -0.026466   14.897584    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785223    1.833213   15.747600    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.583757    4.036719   15.736296    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490457    1.462780   16.563753    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280157    3.673450   16.557683    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178857    1.084401   17.451240    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000215    3.301550   17.404332    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890020    0.746235   18.182377    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682654    2.938479   18.188186    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.592946    0.376940   19.019581    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374489    2.574040   18.990412    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870372    4.401722   10.038549    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670395    6.598609   10.044012    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180884    8.414496   10.836541    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389685    6.245675   10.833514    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857790    8.050785   11.587340    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066360    5.863730   11.604766    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.575868    7.679258   12.444795    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760638    5.502309   12.449602    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.268413    7.324112   13.276119    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503781    5.144145   13.284319    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.958267    6.943619   14.100187    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.163787    4.767089   14.096276    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682790    6.593227   14.913964    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871847    4.399164   14.907635    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386769    6.245229   15.730840    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175046    8.415866   15.735279    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076595    5.853033   16.547575    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878711    8.057733   16.561092    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778524    5.488520   17.396593    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574319    7.672754   17.390904    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.476670    5.137729   18.187674    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.265901    7.332775   18.180438    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.169539    4.755291   19.020804    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.974535    6.960790   19.022197    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:35:02  -143.045068  -1.66
iter:   2 00:36:24  -166.908365  -1.41  -1.92
iter:   3 00:37:45  -140.270320  -1.90  -1.56
iter:   4 00:39:06  -138.370311  -2.51  -2.16
iter:   5 00:40:26  -138.165758  -3.15  -2.53
iter:   6 00:41:47  -138.144584c -3.39  -2.64
iter:   7 00:43:08  -138.099810c -3.87  -2.70
iter:   8 00:44:30  -138.064795c -4.21  -2.77
iter:   9 00:45:51  -138.057814c -4.02  -2.97
iter:  10 00:47:02  -138.055434c -4.58  -3.12
iter:  11 00:48:18  -138.053201c -5.00  -3.22
iter:  12 00:49:34  -138.052655c -4.70  -3.32
iter:  13 00:50:49  -138.053572c -5.20  -3.51
iter:  14 00:52:05  -138.054172c -5.40  -3.48
iter:  15 00:53:19  -138.052484c -5.71  -3.57
iter:  16 00:54:34  -138.052273c -5.43  -3.74
iter:  17 00:55:49  -138.052032c -5.99  -3.85
iter:  18 00:57:04  -138.051936c -6.18  -3.94
iter:  19 00:58:19  -138.051744c -6.34  -4.01c
iter:  20 00:59:35  -138.051994c -6.65  -4.12c
iter:  21 01:00:50  -138.051679c -6.72  -4.04c
iter:  22 01:02:05  -138.051712c -7.10  -4.26c
iter:  23 01:03:20  -138.051683c -7.00  -4.40c
iter:  24 01:04:42  -138.051689c -7.30  -4.52c
iter:  25 01:05:58  -138.051689c -7.33  -4.63c
iter:  26 01:07:14  -138.051747c -7.71c -4.68c

Converged after 26 iterations.

Dipole moment: (-154.050824, 0.445968, -0.076239) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -241.108127
Potential:      +39.813294
External:        +0.000000
XC:             +67.743995
Entropy (-ST):   -2.582013
Local:           -3.209903
--------------------------
Free energy:   -139.342754
Extrapolated:  -138.051747

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42780    1.49230
  0   355     -0.41364    1.43680
  0   356     -0.40477    1.40024
  0   357     -0.36176    1.20591

  1   354     -0.39076    1.33980
  1   355     -0.36532    1.22287
  1   356     -0.33803    1.08999
  1   357     -0.32131    1.00661


Fermi level: -0.31999

No gap

Forces in eV/Ang:
  0 Pd    0.13251   -0.14569    0.09385
  1 Au    0.01711   -0.04771    0.01224
  2 Au    0.07664   -0.02496   -0.12586
  3 Pd   -0.01437   -0.02715    0.03466
  4 Pd   -0.00193    0.07017   -0.10550
  5 Au   -0.07367    0.04074   -0.25598
  6 Pd   -0.06476    0.10208   -0.04405
  7 Pd   -0.07215    0.03712   -0.02542
  8 Pd    0.06546   -0.00529   -0.08437
  9 Pd    0.06566   -0.07540   -0.02177
 10 Pd   -0.03427   -0.02007   -0.11854
 11 Au   -0.00656    0.03286   -0.19776
 12 Au   -0.04512   -0.05476    0.15679
 13 Pd    0.06383    0.03827    0.04954
 14 Pd   -0.06077   -0.02434    0.01912
 15 Au    0.00504    0.00144   -0.02974
 16 Pd    0.12219   -0.04494    0.02162
 17 Pd    0.10710   -0.04589    0.00059
 18 Au    0.01398    0.03881    0.23490
 19 Pd    0.03097    0.01302    0.12620
 20 Pd    0.03178    0.00100   -0.04037
 21 Pd   -0.00525    0.02781    0.00073
 22 Au   -0.00498    0.05547    0.02342
 23 Pd   -0.12170    0.12002   -0.10376
 24 Pd   -0.01896    0.01787    0.19400
 25 Pd    0.02724    0.03377    0.20147
 26 Pd    0.01410   -0.05076    0.05163
 27 Pd    0.06136    0.01469    0.02934
 28 Pd   -0.05603   -0.00612   -0.16095
 29 Pd   -0.06369    0.03426   -0.18631
 30 Pd   -0.13036    0.02428    0.05527
 31 Pd   -0.00068    0.05597    0.07374
 32 Pd    0.03942   -0.01011    0.01330
 33 Pd   -0.01092   -0.05607   -0.04455
 34 Au    0.01140    0.04162   -0.12698
 35 Pd   -0.05385    0.02849   -0.04269
 36 Pd   -0.02121   -0.02444   -0.02425
 37 Pd    0.00681    0.04489    0.02665
 38 Pd    0.03435    0.01655    0.00179
 39 Pd   -0.05198    0.06588   -0.01683
 40 Pd    0.04888   -0.09122    0.06983
 41 Pd    0.04741   -0.08812    0.07401
 42 Pd    0.00776   -0.00466    0.12560
 43 Pd   -0.00831   -0.07907    0.09768
 44 Pd   -0.02068    0.02914   -0.02465
 45 Pd    0.02307   -0.07940   -0.03314
 46 Au   -0.05487    0.00192    0.01551
 47 Au   -0.05400    0.01497   -0.01103

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Pd     Au                 
                          Au             Pd        
                   Pd              Pd              
              Pd    Pd      PPd    Pd              
              Au      Pd      Pd                   
        Pd             PAu            Pd           
                 Pd             Pd                 
           Pd            PPd             Pd        
                    Pd     Au      Pd              
              Pd    PPd     Pd     Pd              
              Au       Pd    PPd                   
        Pd             Pd             Pd           
                 Au     Pd      Pd                 
           Pd                                      
                           Au                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.305769   -0.044684   10.051282    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.086119    2.192476    9.998225    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.599664    4.040891   10.751999    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778243    1.818015   10.830352    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.292487    3.701576   11.605887    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484150    1.461271   11.512501    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968703    3.331925   12.446060    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169433    1.088162   12.452102    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.671545    2.939421   13.278138    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892406    0.728291   13.255786    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394005    2.581188   14.091493    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.596389    0.375848   14.103219    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.080846    2.206880   14.899961    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287862   -0.028127   14.899288    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775517    1.830342   15.753005    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.583324    4.038362   15.732628    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507312    1.456274   16.568676    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293715    3.669808   16.558402    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.180744    1.085675   17.500428    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010780    3.304109   17.427931    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892779    0.749678   18.174346    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680030    2.943771   18.186869    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.593509    0.386661   19.024156    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356693    2.591659   18.971432    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867720    4.405115   10.073004    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674871    6.603605   10.080782    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183290    8.404597   10.847424    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.399143    6.251576   10.840785    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.847259    8.047291   11.553926    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055779    5.868294   11.572423    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.562083    7.678400   12.448568    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.758512    5.510903   12.456937    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.270373    7.321648   13.277471    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.506869    5.140420   13.280286    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.955906    6.944301   14.084706    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.153232    4.771577   14.090636    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684127    6.589420   14.910269    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872866    4.405388   14.908897    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392038    6.251259   15.729861    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167526    8.421270   15.733015    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.082994    5.838843   16.554667    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886643    8.045445   16.572075    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781921    5.485913   17.418194    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575805    7.657025   17.407511    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471776    5.143343   18.182974    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.265141    7.323572   18.172853    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.160281    4.753441   19.024668    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.967824    6.962316   19.023003    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:09:05  -140.164111  -1.99
iter:   2 01:10:21  -147.445900  -1.89  -2.10
iter:   3 01:11:37  -139.276149  -2.25  -1.83
iter:   4 01:12:53  -138.238957  -3.06  -2.27
iter:   5 01:14:09  -138.179981  -3.47  -2.77
iter:   6 01:15:25  -138.146964c -4.10  -2.81
iter:   7 01:16:42  -138.140192c -4.48  -3.05
iter:   8 01:17:59  -138.136584c -4.43  -3.14
iter:   9 01:19:17  -138.136193c -4.75  -3.27
iter:  10 01:20:34  -138.138845c -5.06  -3.36
iter:  11 01:21:52  -138.134964c -5.42  -3.29
iter:  12 01:23:08  -138.134172c -5.08  -3.50
iter:  13 01:24:27  -138.134088c -5.73  -3.64
iter:  14 01:25:44  -138.133995c -5.97  -3.75
iter:  15 01:27:01  -138.133664c -6.11  -3.81
iter:  16 01:28:18  -138.133466c -5.94  -3.93
iter:  17 01:29:36  -138.135513c -5.93  -4.00
iter:  18 01:30:53  -138.133425c -6.16  -3.65
iter:  19 01:31:54  -138.133489c -6.77  -4.23c
iter:  20 01:32:53  -138.133528c -7.09  -4.37c
iter:  21 01:33:52  -138.133581c -7.27  -4.44c
iter:  22 01:34:51  -138.133617c -7.42c -4.55c

Converged after 22 iterations.

Dipole moment: (-153.905632, 1.137666, -0.073226) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -242.955773
Potential:      +41.236662
External:        +0.000000
XC:             +68.077421
Entropy (-ST):   -2.572818
Local:           -3.205517
--------------------------
Free energy:   -139.420026
Extrapolated:  -138.133617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43480    1.48877
  0   355     -0.41974    1.42937
  0   356     -0.41027    1.38997
  0   357     -0.37099    1.21210

  1   354     -0.40067    1.34853
  1   355     -0.37220    1.21789
  1   356     -0.34593    1.08982
  1   357     -0.32717    0.99628


Fermi level: -0.32791

No gap

Forces in eV/Ang:
  0 Pd    0.10167   -0.08006   -0.01212
  1 Au    0.00131   -0.05652    0.00930
  2 Au    0.03022   -0.00014   -0.05542
  3 Pd   -0.02105    0.01658   -0.01291
  4 Pd   -0.02019   -0.01320   -0.08614
  5 Au   -0.01104    0.00686   -0.12783
  6 Pd   -0.07774   -0.02163    0.11813
  7 Pd   -0.03564    0.07199    0.03263
  8 Pd    0.03164    0.00767   -0.07992
  9 Pd   -0.01308    0.03037    0.03219
 10 Pd   -0.02843   -0.04937   -0.10263
 11 Au   -0.00474    0.01143   -0.08322
 12 Au   -0.01560   -0.00099    0.06648
 13 Pd   -0.01681    0.06069    0.08390
 14 Pd    0.05685   -0.01941   -0.05039
 15 Au    0.03722   -0.05289   -0.00514
 16 Pd    0.03015   -0.06063   -0.09410
 17 Pd    0.04130   -0.03361   -0.04625
 18 Au    0.01435    0.00627    0.10866
 19 Pd   -0.02041    0.00315    0.07342
 20 Pd    0.04087   -0.04431    0.01799
 21 Pd    0.01406    0.00519    0.00151
 22 Au   -0.01960    0.02393    0.01564
 23 Pd   -0.10613    0.10828    0.01902
 24 Pd    0.02200    0.01063    0.03462
 25 Pd    0.03129   -0.00515    0.01981
 26 Pd    0.00513    0.01865   -0.02164
 27 Pd   -0.00057   -0.04929   -0.00237
 28 Pd   -0.02594    0.01728   -0.07047
 29 Pd   -0.00673    0.03352   -0.07532
 30 Pd   -0.05452    0.08952    0.13010
 31 Pd    0.01960   -0.01207    0.08816
 32 Pd   -0.00456    0.01941    0.01125
 33 Pd   -0.05694   -0.03359   -0.06367
 34 Au    0.01200    0.04895   -0.02469
 35 Pd    0.03426   -0.00795   -0.02632
 36 Pd   -0.03369    0.03740    0.03865
 37 Pd   -0.02766   -0.01531    0.04140
 38 Pd    0.00513   -0.05090   -0.00520
 39 Pd    0.02770    0.00877    0.01614
 40 Pd    0.04904   -0.00457   -0.01247
 41 Pd    0.03444   -0.02653   -0.06435
 42 Pd   -0.00090   -0.00370    0.06513
 43 Pd   -0.01505    0.01726    0.04391
 44 Pd    0.00573   -0.00338   -0.01349
 45 Pd    0.04633   -0.04211    0.00429
 46 Au   -0.03404    0.01148    0.03782
 47 Au   -0.04601    0.02573    0.01618

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Au                 
                         PAu             Pd        
                   Pd              Pd              
              Pd    Pd      PPd    Pd              
              Au      Pd      Pd                   
        Pd             PAu            Pd           
                 Pd             Pd                 
           Pd            PPd             Pd        
                    Pd     Au      Pd              
              Pd    PPd     Pd     Pd              
              Au       Pd    Pd                    
        Pd             Pd             Pd           
                 Au     Pd      Pd                 
           Pd                                      
                           Au                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.328672   -0.068330   10.061199    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.088573    2.181798    9.999588    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.608178    4.042056   10.728374    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772105    1.817194   10.831322    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291564    3.708166   11.584512    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.480358    1.462508   11.464178    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954676    3.337503   12.460173    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160689    1.097708   12.455169    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674442    2.941851   13.264298    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891621    0.730015   13.256031    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390880    2.576312   14.072334    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.597025    0.380081   14.087031    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.078259    2.206830   14.910805    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288277   -0.023300   14.909843    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779196    1.826518   15.749198    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588077    4.031958   15.730550    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518805    1.444456   16.557807    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304873    3.664658   16.552192    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.183630    1.085115   17.545323    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015295    3.306021   17.451691    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899159    0.746214   18.172427    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680068    2.947469   18.185840    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.591471    0.395280   19.029041    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.333095    2.615527   18.963998    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869841    4.408561   10.096319    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681714    6.605100   10.103514    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185280    8.401780   10.850638    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.403503    6.248686   10.845068    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837645    8.047070   11.524015    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049476    5.875066   11.544506    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550355    7.689171   12.467437    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759509    5.513146   12.471608    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.268798    7.322953   13.279456    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502031    5.135892   13.270250    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.954743    6.949306   14.075601    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.152331    4.772556   14.084519    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681823    6.593133   14.914256    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869250    4.405744   14.914339    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.395260    6.248121   15.728079    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168298    8.423000   15.734478    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092737    5.831445   16.554532    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.895729    8.036330   16.567551    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784358    5.483306   17.438949    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575508    7.650612   17.422481    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469565    5.145979   18.178376    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.269709    7.314378   18.168825    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.150554    4.753317   19.032717    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.958595    6.966485   19.026878    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:36:23  -139.038912  -2.19
iter:   2 01:37:45  -145.318890  -2.15  -2.28
iter:   3 01:39:07  -138.562805  -2.54  -1.88
iter:   4 01:40:29  -138.212595  -3.28  -2.51
iter:   5 01:41:51  -138.189880  -3.81  -2.94
iter:   6 01:43:13  -138.180667c -4.31  -3.04
iter:   7 01:44:36  -138.177099c -4.70  -3.19
iter:   8 01:45:58  -138.175201c -4.68  -3.29
iter:   9 01:47:19  -138.174897c -5.12  -3.45
iter:  10 01:48:41  -138.174362c -5.26  -3.56
iter:  11 01:50:02  -138.174219c -5.42  -3.74
iter:  12 01:51:23  -138.174209c -5.90  -3.86
iter:  13 01:52:35  -138.174371c -6.07  -3.92
iter:  14 01:53:52  -138.174011c -6.25  -3.95
iter:  15 01:55:08  -138.174002c -6.26  -3.89
iter:  16 01:56:25  -138.173963c -6.55  -4.19c
iter:  17 01:57:41  -138.173962c -6.90  -4.28c
iter:  18 01:58:58  -138.173971c -6.90  -4.32c
iter:  19 02:00:15  -138.174012c -7.09  -4.41c
iter:  20 02:01:31  -138.173865c -7.15  -4.38c
iter:  21 02:02:48  -138.173963c -7.29  -4.31c
iter:  22 02:04:04  -138.173949c -7.58c -4.60c

Converged after 22 iterations.

Dipole moment: (-154.271851, 1.857460, -0.070485) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -245.342419
Potential:      +43.155290
External:        +0.000000
XC:             +68.495426
Entropy (-ST):   -2.563792
Local:           -3.200350
--------------------------
Free energy:   -139.455845
Extrapolated:  -138.173949

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44201    1.48852
  0   355     -0.42572    1.42410
  0   356     -0.41458    1.37735
  0   357     -0.37903    1.21578

  1   354     -0.41005    1.35776
  1   355     -0.37770    1.20942
  1   356     -0.35368    1.09224
  1   357     -0.33201    0.98415


Fermi level: -0.33518

No gap

Forces in eV/Ang:
  0 Pd    0.03261   -0.01468   -0.02826
  1 Au    0.00218   -0.01632    0.02791
  2 Au   -0.01670   -0.01325   -0.01103
  3 Pd   -0.01699    0.05387   -0.02230
  4 Pd   -0.00661   -0.05643   -0.04348
  5 Au    0.02469   -0.02959   -0.04056
  6 Pd   -0.03181   -0.04470    0.05961
  7 Pd   -0.01182    0.03270    0.02881
  8 Pd    0.00381    0.00612   -0.04845
  9 Pd   -0.03765    0.05409    0.03669
 10 Pd   -0.01209   -0.00920   -0.06606
 11 Au   -0.03815    0.02250   -0.06265
 12 Au   -0.00527   -0.02458    0.08224
 13 Pd    0.00429    0.03809    0.08904
 14 Pd    0.05806    0.00356   -0.03897
 15 Au    0.01547   -0.03163   -0.03056
 16 Pd   -0.00122   -0.02159   -0.03556
 17 Pd   -0.00645   -0.02961   -0.01869
 18 Au   -0.01182    0.01355    0.01401
 19 Pd   -0.03331   -0.02850    0.00817
 20 Pd    0.03795   -0.03685    0.01120
 21 Pd    0.00002   -0.03156   -0.02305
 22 Au   -0.01293    0.00203   -0.03570
 23 Pd   -0.04756    0.03023    0.02207
 24 Pd    0.02626   -0.02429   -0.01375
 25 Pd    0.03629   -0.01624   -0.03781
 26 Pd   -0.00924    0.05194   -0.03006
 27 Pd   -0.04010   -0.04806    0.00086
 28 Pd    0.01482    0.02514    0.03182
 29 Pd    0.04119   -0.00187    0.04334
 30 Pd    0.02542    0.07144    0.05104
 31 Pd    0.00045   -0.02856    0.04040
 32 Pd   -0.03273    0.03377    0.01523
 33 Pd   -0.04101   -0.00612   -0.01659
 34 Au   -0.00172    0.02680   -0.01778
 35 Pd    0.01212   -0.00222   -0.03306
 36 Pd   -0.00653   -0.00563    0.08278
 37 Pd    0.01962   -0.02672    0.06533
 38 Pd   -0.01297   -0.04721   -0.02122
 39 Pd    0.02829   -0.00626    0.02971
 40 Pd    0.01734    0.02983   -0.01071
 41 Pd    0.00397    0.01363   -0.03785
 42 Pd   -0.00804    0.00576   -0.00649
 43 Pd    0.00332    0.05775    0.00809
 44 Pd    0.02078    0.00314   -0.01732
 45 Pd    0.02862   -0.00531    0.00430
 46 Au   -0.00720    0.01491    0.00693
 47 Au   -0.00626    0.01718   -0.00075

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Au                 
                         PAu             Pd        
                    Pd             Pd              
              Pd    Pd      PPd    Pd              
              Au       Pd     Pd                   
        Pd             PAu            Pd           
                 Pd             Pd                 
           Pd            PPd             Pd        
                    Pd     Au      Pd              
              Pd    PPd     Pd     Pd              
              Au       Pd    Pd                    
        Pd             PPd            Pd           
                 Au             Pd                 
           Pd    Au                                
                           Au                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.339892   -0.078387   10.062701    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.089970    2.176790   10.003536    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.608915    4.040823   10.717908    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.767823    1.823184   10.829402    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291033    3.704449   11.572036    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.482124    1.459022   11.440966    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946871    3.335228   12.469935    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156330    1.103731   12.459073    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675196    2.943474   13.254451    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886946    0.736602   13.259687    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388872    2.574691   14.058529    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.592498    0.384600   14.074169    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076887    2.203535   14.924324    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289776   -0.018319   14.923270    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786229    1.825911   15.744284    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.590894    4.026869   15.725738    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523022    1.438394   16.551738    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307803    3.659600   16.548632    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.182898    1.086459   17.564172    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013849    3.303080   17.461167    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905576    0.741474   18.172255    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679547    2.944901   18.182295    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.589571    0.398714   19.026076    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.319787    2.626608   18.962553    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873388    4.406604   10.104308    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688480    6.603920   10.108661    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184821    8.406477   10.849099    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400400    6.242958   10.847298    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.836029    8.049590   11.516758    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052097    5.876739   11.539814    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550099    7.700140   12.477995    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759286    5.511000   12.480457    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.264033    7.327218   13.281962    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496569    5.134175   13.265779    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.953549    6.953342   14.069787    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.152110    4.773067   14.078295    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681143    6.592653   14.925415    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871204    4.403072   14.923873    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.394916    6.242453   15.724682    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171215    8.422763   15.738398    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097730    5.831945   16.553664    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899221    8.034755   16.563076    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784479    5.482988   17.445433    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576359    7.654415   17.428956    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471010    5.147783   18.174458    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273847    7.310895   18.167310    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.146316    4.754778   19.035934    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.955163    6.969708   19.027937    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:05:56  -138.288697  -2.71
iter:   2 02:07:13  -138.541034  -3.22  -2.74
iter:   3 02:08:30  -138.350950c -3.48  -2.49
iter:   4 02:09:46  -138.193258c -4.20  -2.63
iter:   5 02:11:02  -138.191603c -4.77  -3.34
iter:   6 02:12:18  -138.190003c -4.92  -3.39
iter:   7 02:13:36  -138.189338c -5.06  -3.53
iter:   8 02:14:52  -138.189167c -5.56  -3.66
iter:   9 02:16:08  -138.190165c -5.52  -3.78
iter:  10 02:17:25  -138.189304c -5.82  -3.72
iter:  11 02:18:40  -138.189233c -6.15  -3.82
iter:  12 02:19:57  -138.189104c -6.46  -4.07c
iter:  13 02:21:13  -138.189079c -6.56  -4.13c
iter:  14 02:22:30  -138.188994c -6.63  -4.28c
iter:  15 02:23:46  -138.189015c -7.00  -4.48c
iter:  16 02:25:02  -138.188924c -7.09  -4.51c
iter:  17 02:26:19  -138.188997c -7.39  -4.42c
iter:  18 02:27:35  -138.188959c -7.59c -4.68c

Converged after 18 iterations.

Dipole moment: (-154.116492, 2.249550, -0.068329) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -246.122852
Potential:      +43.781395
External:        +0.000000
XC:             +68.624828
Entropy (-ST):   -2.560525
Local:           -3.192068
--------------------------
Free energy:   -139.469222
Extrapolated:  -138.188959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44660    1.49181
  0   355     -0.43020    1.42717
  0   356     -0.41783    1.37531
  0   357     -0.38341    1.21889

  1   354     -0.41396    1.35856
  1   355     -0.37973    1.20133
  1   356     -0.35764    1.09339
  1   357     -0.33479    0.97938


Fermi level: -0.33891

No gap

Forces in eV/Ang:
  0 Pd    0.00411    0.00110   -0.03519
  1 Au   -0.00482    0.01240    0.00389
  2 Au   -0.01617   -0.02266    0.00332
  3 Pd    0.00820    0.02999   -0.01041
  4 Pd   -0.00585   -0.03494   -0.02593
  5 Au    0.01001   -0.01857   -0.01590
  6 Pd   -0.00564   -0.02474    0.04099
  7 Pd    0.00225    0.00411    0.02983
  8 Pd   -0.00243    0.00434   -0.04472
  9 Pd   -0.04327    0.03611    0.01220
 10 Pd   -0.00209    0.00298   -0.03495
 11 Au   -0.00660    0.00494   -0.02073
 12 Au    0.00107   -0.00540    0.04889
 13 Pd   -0.00827    0.00884    0.05410
 14 Pd    0.02798   -0.00001   -0.01290
 15 Au    0.01527   -0.02062   -0.01116
 16 Pd   -0.01202    0.00840   -0.02603
 17 Pd   -0.02131   -0.00207   -0.00379
 18 Au   -0.00328    0.00761    0.00255
 19 Pd   -0.02209   -0.02222    0.00188
 20 Pd    0.00416   -0.00833   -0.00485
 21 Pd   -0.01669   -0.01173   -0.03521
 22 Au    0.00159   -0.01103   -0.02845
 23 Pd   -0.01097   -0.00005    0.02111
 24 Pd    0.01106   -0.01901   -0.01889
 25 Pd    0.01564   -0.01047   -0.01925
 26 Pd    0.00565    0.01330    0.00666
 27 Pd   -0.00742   -0.03019    0.01639
 28 Pd    0.02156    0.01910    0.03439
 29 Pd    0.01631   -0.00343    0.05248
 30 Pd    0.02374    0.01322    0.01943
 31 Pd    0.01062   -0.00607    0.00971
 32 Pd   -0.01965    0.02536    0.00350
 33 Pd   -0.01886    0.01052   -0.01777
 34 Au   -0.00483    0.00226    0.00581
 35 Pd    0.00408   -0.00603   -0.01356
 36 Pd   -0.00279    0.01437    0.03627
 37 Pd    0.00022   -0.01713    0.03475
 38 Pd    0.00088   -0.02161   -0.01214
 39 Pd    0.01426   -0.01134    0.02541
 40 Pd   -0.00747    0.00868   -0.01368
 41 Pd   -0.00238    0.02254   -0.03380
 42 Pd   -0.00023   -0.00152   -0.01018
 43 Pd    0.01543    0.03368    0.01044
 44 Pd    0.00260    0.01310   -0.02737
 45 Pd    0.00405    0.01073   -0.00329
 46 Au    0.00700    0.00647   -0.01334
 47 Au    0.01464   -0.00047   -0.00354

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                                Au                 
                         PAu             Pd        
                    Pd             Pd              
              Pd    Pd      PPd    Pd              
              Au       Pd     Pd                   
        Pd             PAu            Pd           
                 Pd      Pd     Pd                 
           Pd             Pd             Pd        
                    Pd     Au      Pd              
              Pd    PPd     Pd     Pd              
              Au       Pd    Pd                    
        Pd             PPd            Pd           
                 Au             Pd                 
           Pd    Au                                
                           Au                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.346213   -0.083791   10.058949    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.089909    2.176353   10.005426    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.607589    4.036793   10.712713    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.767354    1.829442   10.827505    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.289932    3.698820   11.562014    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.483559    1.455307   11.426224    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942390    3.331750   12.480005    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154400    1.106887   12.465058    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675456    2.944827   13.242970    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.878882    0.743995   13.262447    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387629    2.574377   14.046929    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.590221    0.387213   14.064991    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076274    2.201478   14.937602    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289283   -0.015120   14.936744    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792555    1.825322   15.740764    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.594501    4.021695   15.722241    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523877    1.436926   16.545249    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306619    3.657266   16.546611    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.182454    1.088164   17.575158    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010582    3.298885   17.466850    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908656    0.738666   18.170926    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676585    2.942769   18.175450    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.589164    0.398926   19.021158    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.311765    2.632221   18.964207    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876201    4.403352   10.106672    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693608    6.602229   10.110223    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185864    8.409318   10.850456    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.399080    6.236464   10.851199    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837943    8.053262   11.516771    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054552    5.877350   11.543612    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.552329    7.706139   12.485681    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760953    5.509978   12.485947    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.259542    7.332530   13.283446    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491709    5.134844   13.260698    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.952292    6.955303   14.067675    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.152181    4.772508   14.073634    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.680335    6.594940   14.934547    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871581    4.399865   14.932683    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.395441    6.237365   15.721600    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174043    8.421294   15.743624    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.098911    5.832308   16.551572    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900814    8.036746   16.556528    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784776    5.482372   17.448038    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579123    7.659818   17.434285    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471473    5.150859   18.168368    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276009    7.310544   18.165742    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.145161    4.756175   19.035385    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.955600    6.970909   19.027931    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:29:22  -138.287455  -2.87
iter:   2 02:30:21  -139.470596  -3.07  -2.75
iter:   3 02:31:20  -138.210482  -3.38  -2.21
iter:   4 02:32:18  -138.199942  -4.35  -3.10
iter:   5 02:33:17  -138.196281c -4.97  -3.26
iter:   6 02:34:15  -138.195766c -5.10  -3.43
iter:   7 02:35:13  -138.194776c -5.17  -3.51
iter:   8 02:36:11  -138.195022c -5.54  -3.72
iter:   9 02:37:10  -138.194663c -5.75  -3.83
iter:  10 02:38:08  -138.195185c -6.00  -3.97
iter:  11 02:39:07  -138.194645c -6.11  -3.87
iter:  12 02:40:05  -138.194657c -6.53  -4.19c
iter:  13 02:41:04  -138.194583c -6.78  -4.27c
iter:  14 02:42:02  -138.194538c -6.85  -4.33c
iter:  15 02:43:11  -138.194480c -6.91  -4.50c
iter:  16 02:44:33  -138.194547c -7.44c -4.57c

Converged after 16 iterations.

Dipole moment: (-153.691718, 2.634490, -0.066988) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -246.333969
Potential:      +43.947957
External:        +0.000000
XC:             +68.654997
Entropy (-ST):   -2.558584
Local:           -3.184240
--------------------------
Free energy:   -139.473839
Extrapolated:  -138.194547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44928    1.49547
  0   355     -0.43238    1.42907
  0   356     -0.41982    1.37652
  0   357     -0.38561    1.22121

  1   354     -0.41451    1.35347
  1   355     -0.38005    1.19460
  1   356     -0.35932    1.09321
  1   357     -0.33627    0.97823


Fermi level: -0.34063

No gap

Forces in eV/Ang:
  0 Pd   -0.00577    0.00599   -0.00299
  1 Au   -0.00121    0.00979    0.00428
  2 Au    0.00260   -0.00603   -0.00520
  3 Pd    0.00101   -0.01815   -0.00695
  4 Pd   -0.00012   -0.00308    0.00177
  5 Au    0.01521   -0.01953   -0.00462
  6 Pd    0.01227    0.01119   -0.01140
  7 Pd   -0.00007   -0.01832   -0.00310
  8 Pd   -0.00421   -0.00188    0.01559
  9 Pd    0.00058   -0.00691    0.00413
 10 Pd    0.00785    0.00957    0.00813
 11 Au    0.00279    0.00350   -0.00091
 12 Au   -0.01135    0.00101    0.01480
 13 Pd   -0.00171   -0.01042   -0.00371
 14 Pd   -0.01148   -0.00131   -0.01122
 15 Au   -0.00309    0.01075   -0.03292
 16 Pd   -0.00573    0.02363    0.01005
 17 Pd   -0.01929    0.01067    0.01073
 18 Au   -0.01010    0.00857    0.00557
 19 Pd   -0.00635    0.00015   -0.00511
 20 Pd   -0.01140    0.00259   -0.00180
 21 Pd   -0.00372   -0.00106   -0.01551
 22 Au    0.00806   -0.00791   -0.01887
 23 Pd    0.01107   -0.01604   -0.00086
 24 Pd   -0.01334    0.00130    0.00049
 25 Pd   -0.00116   -0.00174    0.00803
 26 Pd    0.00512   -0.00688    0.01925
 27 Pd    0.01286    0.00761    0.00661
 28 Pd    0.01048    0.00256    0.03011
 29 Pd    0.00319   -0.01028    0.03857
 30 Pd    0.01621   -0.02030   -0.02631
 31 Pd   -0.00537    0.01236   -0.01588
 32 Pd    0.00227    0.00324    0.01278
 33 Pd    0.00995    0.00887    0.00897
 34 Au   -0.00535   -0.00366    0.00942
 35 Pd   -0.01426   -0.00664    0.00268
 36 Pd    0.00868   -0.00056   -0.00437
 37 Pd    0.00576    0.00296   -0.00693
 38 Pd    0.00175    0.01252   -0.00973
 39 Pd   -0.00596   -0.00744   -0.00448
 40 Pd   -0.01342   -0.00444    0.00019
 41 Pd   -0.00609    0.00668    0.00323
 42 Pd   -0.00099    0.00478   -0.01751
 43 Pd    0.00692    0.00180    0.00341
 44 Pd   -0.00227    0.00300   -0.01208
 45 Pd   -0.00282    0.01071    0.00330
 46 Au    0.00570    0.00149   -0.01871
 47 Au    0.02034   -0.00970   -0.01348

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.654    36.654   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    134.580   134.580   1.3% ||
Hamiltonian:                                23.267     0.134   0.0% |
 Atomic:                                     5.415     3.666   0.0% |
  XC Correction:                             1.749     1.749   0.0% |
 Calculate atomic Hamiltonians:             12.112    12.112   0.1% |
 Communicate:                                0.028     0.028   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 5.499     5.499   0.1% |
LCAO initialization:                       155.455     0.613   0.0% |
 LCAO eigensolver:                          11.214     0.004   0.0% |
  Calculate projections:                     0.072     0.072   0.0% |
  DenseAtomicCorrection:                     0.106     0.106   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           1.325     1.325   0.0% |
  Potential matrix:                          9.581     9.581   0.1% |
  Sum over cells:                            0.107     0.107   0.0% |
 LCAO to grid:                             141.262   141.262   1.3% ||
 Set positions (LCAO WFS):                   2.365     0.408   0.0% |
  Basic WFS set positions:                   0.015     0.015   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.374     1.374   0.0% |
  ST tci:                                    0.435     0.435   0.0% |
  mktci:                                     0.132     0.132   0.0% |
PWDescriptor:                                0.998     0.998   0.0% |
Redistribute:                                0.055     0.055   0.0% |
SCF-cycle:                               10235.020   455.373   4.3% |-|
 Davidson:                                8511.623  1573.583  14.8% |-----|
  Apply H:                                 862.298   844.769   7.9% |--|
   HMM T:                                   17.528    17.528   0.2% |
  Subspace diag:                          1442.115     0.042   0.0% |
   calc_h_matrix:                         1072.314   224.368   2.1% ||
    Apply H:                               847.946   829.404   7.8% |--|
     HMM T:                                 18.542    18.542   0.2% |
   diagonalize:                             27.010    27.010   0.3% |
   rotate_psi:                             342.749   342.749   3.2% ||
  calc. matrices:                         3104.175  1382.201  13.0% |----|
   Apply H:                               1721.974  1686.523  15.9% |-----|
    HMM T:                                  35.451    35.451   0.3% |
  diagonalize:                             892.426   892.426   8.4% |--|
  rotate_psi:                              637.027   637.027   6.0% |-|
 Density:                                  807.594     0.010   0.0% |
  Atomic density matrices:                   2.225     2.225   0.0% |
  Mix:                                     331.019   331.019   3.1% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          474.225   474.216   4.5% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              429.840     2.741   0.0% |
  Atomic:                                   55.383    20.180   0.2% |
   XC Correction:                           35.203    35.203   0.3% |
  Calculate atomic Hamiltonians:           260.016   260.016   2.4% ||
  Communicate:                               0.392     0.392   0.0% |
  Poisson:                                   1.291     1.291   0.0% |
  XC 3D grid:                              110.016   110.016   1.0% |
 Orthonormalize:                            30.591     0.003   0.0% |
  calc_s_matrix:                             5.149     5.149   0.0% |
  inverse-cholesky:                          0.456     0.456   0.0% |
  projections:                              17.170    17.170   0.2% |
  rotate_psi_s:                              7.813     7.813   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      53.432    53.432   0.5% |
-------------------------------------------------------------------
Total:                                             10639.463 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 02:44:57 2023
